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11.
Akhil Kumar Singh Dr. Mohammad Usman Dr. Giuseppe Sciortino Prof. Dr. Eugenio Garribba Prof. Dr. Sankar Prasad Rath 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(43):10098-10110
Metallophilic interactions between closed-shell metal ions are becoming a popular tool for a variety of applications related to high-end materials. Heavier d8 transition-metal ions are also considered to have a closed shell and can be involved in such interactions. There is no systematic investigation so far to estimate the structure and energy characteristics of metallophilic interactions in AgII/AgII (d9/d9), AgIII/AgIII (d8/d8), and mixed-valent AgII/AgIII (d9/d8) complexes, which have been demonstrated in the present study. Both interporphyrinic and intermetallic interactions were investigated on stepwise oxidation by using a rigid ethene-bridged cis silver(II) porphyrin dimer and the results compared with those for highly flexible ethane-bridged analogues. By controlling the nature of chemical oxidants and their stoichiometry, both 1e and 2e oxidations were done stepwise to generate AgII/AgIII mixed-valent and AgIII/AgIII porphyrin dimers, respectively. Unlike all other ethene-bridged metalloporphyrin dimers reported earlier, in which 2e oxidation stabilizes only the trans form, such an oxidation of silver(II) porphyrin dimer stabilizes only the cis form because of the metallophilic interaction. Besides silver(II) ⋅⋅⋅ silver(II) interactions in cis silver(II) porphyrin dimer, stepwise oxidations also enabled us to achieve various hitherto-unknown silver(II) ⋅⋅⋅ silver(III) and silver(III) ⋅⋅⋅ silver(III) interactions, which thereby allow significant modulation of their structure and properties. The strength of Ag ⋅⋅⋅ Ag interaction follows the order AgII/AgII (d9/d9)<AgII/AgIII (d9/d8)<AgIII/AgIII (d8/d8). Single-crystal XRD, X-ray photoelectron spectroscopy (XPS), 1H NMR and EPR spectroscopy, and variable-temperature magnetic investigations revealed various oxidation states of silver and metallophilic interactions, which are also well supported by computational analysis. 相似文献
12.
Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters 下载免费PDF全文
Muhammad Irfan Javed Iqbal Sana Sadaf Bertil Eliasson Usman Ali Rana Salah Ud‐din Khan Khurshid Ayub 《International journal of quantum chemistry》2017,117(10)
Four Donor–Acceptor–Donor (D–A–D) type of donor molecules (M1‐M4) with triphenylamine (TPA) as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were designed and its photovoltaic parameters were equated with reference molecule “R.” DFT functional CAM‐B3LYP/6‐31G (d,p) was found best for geometry optimization and TD‐CAM‐B3LYP/6‐31G (d,p) was found suitable for excited state calculations. Among designed donor molecules, M4 manifests suitable lowest band gap of 4.73 eV, frontier molecular orbital energy levels as well as distinctive broad absorption of 455.3 nm due to the stronger electron withdrawing group. The electron‐withdrawing substituents contribute to red shifts of absorption spectra and better stabilities for designed molecules. The theoretically determined reorganization energies of designed donor molecules suggested excellent charge mobility property. The lower λe values in comparison with λh illustrated that these four donor materials would be ideal for electron transfer and M4 would be best amongst the investigated molecules with lowest λe of 0.0177. Furthermore, the calculated Voc of M4 is 2.04 V with respect to PC60BM (phenyl‐C61‐butyric acid methyl ester). This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices. 相似文献
13.
14.
Muhammad Umair Hanif Adnan Yaseen Roquyya Gul Muhammad Usman Mirza Muhammad Hassan Nawaz Syed Shoaib Ahmed Salman Aziz Saima Chaudhary Ayyaz Ali Khan Muhammad Shoaib 《Applied biochemistry and biotechnology》2018,186(1):256-270
Small ubiquitin-like modifier (SUMO) fusion technology is widely used in the production of heterologous proteins from prokaryotic system to aid in protein solubilization and refolding. Due to an extensive clinical application of human bone morphogenetic protein 2 (hBMP2) in bone augmentation, total RNA was isolated from human gingival tissue and mature gene was amplified through RT-PCR, cloned (pET21a), sequence analyzed, and submitted to GenBank (Accession no. KF250425). To obtain soluble expression, SUMO3 was tagged at the N-terminus of hBMP2 gene (pET21a/SUMO3-hBMP2), transferred in BL21 codon+, and ~?40% soluble expression was obtained on induction with IPTG. The dimerized hBMP2 was confirmed with Western blot, native PAGE analysis, and purified by fast protein liquid chromatography with 0.5 M NaCl elution. The cleavage of SUMO3 tag from hBMP2 converted it to an insoluble form. Computational 3D structural analysis of the SUMO3-hBMP2 was performed and optimized by molecular dynamic simulation. Protein-protein interaction of SUMO3-hBMP2 with BMP2 receptor was carried out using HADDOCK and inferred stable interaction. The alkaline phosphatase assay of SUMO3-hBMP2 on C2C12 cells showed maximum 200-ng/ml dose-dependent activity. We conclude that SUMO3-tagged hBMP2 is more suited for generation of soluble form of the protein and addition of SUMO3 tag does not affect the functional activity of hBMP2. 相似文献
15.
Abdul Mateen Maduru Suneetha Syed Shoaib Ahmad Shah Muhammad Usman Tauqeer Ahmad Iftikhar Hussain Shaukat Khan Mohammed A. Assiri Ahmed M. Hassan Muhammad Sufyan Javed Sung Soo Han Raed H. Althomali Mohammed M. Rahman 《Chemical record (New York, N.Y.)》2024,24(1):e202300235
Since the initial MXenes were discovered in 2011, several MXene compositions constructed using combinations of various transition metals have been developed. MXenes are ideal candidates for different applications in energy conversion and storage, because of their unique and interesting characteristics, which included good electrical conductivity, hydrophilicity, and simplicity of large-scale synthesis. Herein, we study the current developments in two-dimensional (2D) MXene nanosheets for energy storage and conversion technologies. First, we discuss the introduction to energy storage and conversion devices. Later, we emphasized on 2D MXenes and some specific properties of MXenes. Subsequently, research advances in MXene-based electrode materials for energy storage such as supercapacitors and rechargeable batteries is summarized. We provide the relevant energy storage processes, common challenges, and potential approaches to an acceptable solution for 2D MXene-based energy storage. In addition, recent advances for MXenes used in energy conversion devices like solar cells, fuel cells and catalysis is also summarized. Finally, the future prospective of growing MXene-based energy conversion and storage are highlighted. 相似文献
16.
Expressions are obtained for the cross sections for scattering of high-energy (E
v
Mc2, where M is the nucleon mass) neutrinos and antineutrinos by free polarized nucleons with currents of the second kind taken into account. The effect of the axial-tensor form factor FT of these currents on the spin asymmetry coefficients AL and AS and on the charge asymmetry coefficient
is considered. It is shown that experimental study of the energy dependence of these coefficients can improve the accuracy of the bounds on the form factor.Russian University of the Friendship of Nations. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 36–40, January, 1993. 相似文献
17.
Anwar Usman Suchada Chantrapromma Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):m45-m47
The title compound, bis(2,4‐dinitrophenolato‐κ2O,O′)(1,4,7,10,13,16‐hexaoxadecane‐κ6O)barium(II), [Ba(C6H3N2O5)2(C12H24O6)], is a 1:1 complex of barium(II)–2,4‐dinitrophenolate and 1,4,7,10,13,16‐hexaoxacyclooctadecane (18‐crown‐6). Its structure is located on a crystallographic inversion centre. The temperature dependence of the crystal structure has been studied. The monoclinic β angle of the P21/n space group increases with increasing temperature. The packing structure of the complex is stabilized by intermolecular C—H?O interactions. 相似文献
18.
Hoong‐Kun Fun Qingli Hao Jiang Wu Xujie Yang Lude Lu Xin Wang Suchada Chantrapromma Ibrahim Abdul Razak Anwar Usman 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):m87-m88
In the structure of the title compound, [CuII(en)2][(EtO)2P(S)S]2 (en is ethylenediamine) or [Cu(C2H8N2)2](C4H10O2PS2)2, the Cu atom lies on a center of inversion and is coordinated in a slightly distorted square coordination geometry by four N atoms from two ethylenediamine molecules. The diethyl dithiophosphate moieties, (EtO)2P(S)S?, act as counter‐anions. 相似文献
19.
Ibrahim Abdul Razak Anwar Usman Hoong‐Kun Fun Bohari M. Yamin Nor Azilah Kasim 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):m162-m164
In the title compound, [Fe(C17H14P)2]2[Sb4Cl16]·C2H6O, the Fe atoms lie on inversion centres and the pairs of cyclopentadienyl rings are consequently in a fully staggered conformation. The centrosymmetric anionic clusters formed by [Sb4Cl16]4? are surrounded by the cations and are held together by weak C—H?Cl interactions. These formations stack along the a axis to form columns, and the columns are interconnected by another weak C—H?Cl interaction along the b axis. 相似文献
20.
Anwar Usman Ibrahim Abdul Razak Hoong‐Kun Fun Suchada Chantrapromma Yan Zhang Jian‐Hua Xu 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o287-o288
In the title compound, C18H13BrClNO3, the heterocyclic ring of the indole is distorted from planarity towards an envelope conformation. The orientations of the indole, oxetane, chloro and bromophenyl substituents are conditioned by the sp3 states of the spiro‐junction and the Cl‐attached C atoms. 相似文献